Geometry & MOs

Info

ID:	442783
PubChem CID:	135256194
Reduced:	ClO4N9H28C30 (1)
Stoich.:	AB4C9D28E30 (1)
Weight, g/mol:	627.179708
ΔH_f, kcal/mol:	28.46
Dipole, Da:	3.94
IP(EA), eV:	-9.41(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(10R,14S)-14-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-18,21-dioxa-8-azatetracyclo[13.7.1.02,7.017,22]tricosa-1(22),2(7),3,5,15(23),16-hexaen-9-one

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1CCC[C@@H](C2=NC3=C(C(=C2)C4=C(C=NN4C)NC1=O)OCCO3)N5C=CC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1CCC[C@@H](C2=NC3=C(C(=C2)C4=C(C=NN4C)NC1=O)OCCO3)N5C=CC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):